133225 -OEChem-10181910133D 58 57 0 1 0 0 0 0 0999 V2000 -0.7150 2.3614 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 3.2627 -2.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -2.9895 -2.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -3.2068 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 2.0735 -0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5188 3.1862 -0.6695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2442 2.0003 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 3.0228 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 0.4717 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 0.2726 2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 0.3513 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.9860 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.2913 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4893 0.5848 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 1.7293 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 0.7696 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 0.5030 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -0.5234 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -3.1669 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -3.2146 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.7721 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -1.8663 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.0323 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -3.0944 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 1.1036 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 4.1518 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 2.9881 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 1.7243 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 3.8379 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 3.1207 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 1.4564 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -0.2739 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 0.3412 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -0.7437 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4364 1.0841 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -0.6434 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0496 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 2.3262 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 -0.1607 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 1.5712 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 1.5717 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 3.2198 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 4.0085 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.9410 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 1.2604 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2570 0.6698 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -0.4818 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -0.5653 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -0.5382 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -3.3192 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -4.0088 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -2.4470 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -4.1777 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 -2.6905 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -0.9779 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -3.8178 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -2.0575 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -3.0201 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 3 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 3 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 3 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 133225 > 1.4 > 2 75 99 119 131 143 27 110 51 105 46 205 73 48 29 43 203 76 63 61 211 78 74 193 95 92 191 124 120 117 10 80 213 221 154 167 173 71 22 77 82 15 195 37 219 91 41 55 186 16 142 56 139 180 89 181 132 14 136 24 57 31 101 223 36 198 200 60 72 47 185 224 84 11 202 102 18 26 128 17 146 4 168 85 188 50 23 3 152 157 87 20 33 134 66 88 170 1 222 153 53 13 39 104 115 151 156 69 70 204 52 140 196 217 100 177 86 174 107 45 148 159 40 214 21 135 44 150 161 189 175 90 216 64 206 32 103 38 121 8 35 123 109 9 184 65 127 144 199 162 176 54 160 172 179 113 209 164 6 108 125 190 133 138 83 145 81 68 215 169 58 220 98 7 212 111 194 118 201 207 197 5 94 62 178 182 49 208 28 137 97 122 166 130 210 96 163 59 42 187 30 34 12 126 93 112 79 165 149 155 192 218 147 225 114 67 129 19 158 183 116 25 141 106 171 > 28 1 -0.68 10 0.14 12 -0.29 13 -0.29 15 -0.29 16 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.4 43 0.4 44 0.15 5 0.28 54 0.15 55 0.15 58 0.5 6 0.28 7 0.14 8 0.14 > 15 > 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 9 10 11 13 14 hydrophobe > 24 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 0002086900000002 > 13.3358 > 50.817 > 10708813 3 18338802332956643390 11112662 9 17989215815251515182 11513181 2 17416695635075675495 12788726 201 17334239190642360672 13111901 51 17760078910647242860 13642711 20 17386268931551898747 14117953 113 18052253994815539271 14840074 17 18341339890082511331 15297060 5 17489597735500622106 17138139 8 17701802500935600687 20645477 70 18041294252099887392 21315764 371 17489295339727124139 338550 245 18192999441876810760 46194498 28 17459204034822234473 54131252 152 18189886687086753116 59682541 52 18188474806175130669 6287921 2 17413885231878801155 > 470.43 9.69 5.24 2.19 7.89 2.18 -0.09 -1.46 -1.06 -4.02 -1.94 2.58 0.07 -1.89 > 887.154 > 289.2 > 2 5 10 $$$$